def loadeverything(savstatdir, filenames, fieldnumber, **kwargs):
keylist = [key for key, value in kwargs.items()]
valuelist = [value for key, value in kwargs.items()]
if "progcycle" in keylist:
pp = valuelist[keylist.index("progcycle")]
else:
pp = -1
if "selproc" in keylist:
sellist = valuelist[keylist.index("selproc")]
else:
sellist = np.arange(120)
resultcoll = []
resnam = []
poscoll = []
allsetcoll = []
explen = 0
for filename in filenames:
for selproc in sellist:
try:
name, resnamx, poscollx, allsets, cond = loadstatus2(
savstatdir, filename + str(selproc) + '_part')
resultcoll.append(allsets[pp])
allsetcoll.append(allsets)
if len(allsets) > explen:
explen = len(allsets)
resnam.append(resnamx)
poscoll.append(poscollx)
except:
_ = 0
os.chdir(savstatdir)
resultcoll = flatten(resultcoll, levels=1)
resnam = flatten(resnam, levels=1)
poscoll = flatten(poscoll, levels=1)
return poscoll, resnam, allsetcoll, resultcoll, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, cond
def parallelfit3(path2020,savstatdir,setparameters3,runnum,paramsx,praxis):
time.sleep(runnum/10)
databasis,datapath,selresidues,conditions,filenamsav,precalc2=setparameters3
os.chdir(datapath)
resultcoll=[];poscoll=[];resnam=[]#;precalc2=[]
resultcoll, resnam, poscoll, dataset,allsets = runfit4(praxis,[],\
selresidues,precalc2,resnam,conditions,path2020,savstatdir,databasis,filenamsav+str(runnum),paramsx,0,0)
comment1='fitengines1_1';comment2='x';datver='x';scriptver='x'
hkio.savstatus2(savstatdir,filenamsav+str(runnum),comment1,comment2,datver,scriptver,precalc2,resnam,poscoll,resultcoll,setparameters3,allsets,dataset)
allsav=[filenamsav,comment1,comment2,datver,scriptver,precalc2,resnam,poscoll,resultcoll,setparameters3,allsets,dataset]
return allsav
def loadstatus2(savstatdir, name):
status = {}
cwdx = os.getcwd()
os.chdir(savstatdir) #'/home/hanskoss/scripts/relaxproc/savstat')
status = load_obj(name)
os.chdir(cwdx)
try:
cond = status['allconditions']
except:
cond = 0
alls = status['allsets']
return status['name'], status['resnam'], status['poscoll'], alls, cond
def evaluaterdfit(path2020,savstatdir,praxs1,setparameters2,runnum,paramsx,precalc2):
"""Reads in an experimental data set and recalculates the theoretical
result from provided parameters. This theoretical result is obtained alongside
chi square (which is printed during the process for inspection).
The reuturned spin system contains dataset with the object 'fit' which are
the calculated theoretical results, for example used to calculate residuals.
"""
time.sleep(runnum/10)
databasis,datapath,selresidues,conditions,filenamsav=setparameters2
os.chdir(datapath)
resnam=[]
temp1,temp2,temp3,temp4,temp5,temp6,temp7,temp8,temp9,temp10,temp11\
,temp12,temp13,temp14,temp15,temp16,temp17,temp18,cond=hkio.\
loadeverything(savstatdir,[filenamsav],0,decoupl=0)
ss=runfit4(praxs1,[],selresidues,precalc2,resnam,conditions,path2020,savstatdir,\
databasis,filenamsav+str(runnum),paramsx,1,cond)
return ss
def savstatus2b(savstatdir, name, resnam, poscoll, allsets, allconditions):
status = {}
cwdx = os.getcwd()
os.chdir(savstatdir)
status['savdat1'] = datetime.now()
status['savdat2'] = str(status['savdat1'])
status['name'] = name
status['poscoll'] = poscoll
status['resnam'] = resnam
status['allsets'] = allsets
for i in allsets:
print i.cost
print 'printall', len(allsets), len(allsets[0])
status['allconditions'] = allconditions
save_obj(status, name + '_part')
os.chdir(cwdx)
return status
def savstatus2(savstatdir, name, comment1, comment2, datver, scriptver,
precalc, resnam, poscoll, resultcoll, setparameters, allsets,
dataset):
status = {}
cwdx = os.getcwd()
os.chdir(savstatdir)
status['savdat1'] = datetime.now()
status['savdat2'] = str(status['savdat1'])
status['name'] = name
status['precalc'] = precalc
status['comment1'] = comment1
status['comment2'] = comment2
status['poscoll'] = poscoll
status['resnam'] = resnam
status['resultcoll'] = resultcoll
status['datver'] = datver
status['scriptver'] = scriptver
status['setparameters'] = setparameters
status['allsets'] = allsets
status['dataset'] = dataset
save_obj(status, name)
os.chdir(cwdx)
return status
def loadss(savstatdir, name):
cwdx = os.getcwd()
os.chdir(savstatdir)
ss = load_obj(name + '_ss.dat')
os.chdir(cwdx)
return ss
def savss(savstatdir, spinsystems, name):
cwdx = os.getcwd()
os.chdir(savstatdir)
save_obj(spinsystems, name + '_ss.dat')
os.chdir(cwdx)